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Atomistic and Kinetic Simulations of Radiation Damage in Molybdenum
Published online by Cambridge University Press: 26 September 2012
Abstract
A new Mo potential, developed recently by using an ab initio quantum mechanics theory, was used to study formation and time evolution of radiation defects, such as self-interstitial atoms (SIAs), vacancies, and small clusters of SIAs, using molecular dynamics (MD). MD models were developed for calculation of the diffusion coefficients of vacancies, self-interstitials, and small dislocation loops containing 2 to 37 SIAs; and the rate constants were calculated. Interactions of small SIA loops with SIAs were simulated. The results show that rotation of SIA from one <111> to another equivalent direction is an important mechanism that significantly contributes to kinetic coefficients.
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- MRS Online Proceedings Library (OPL) , Volume 1444: Symposium S/Y – Actinides and Nuclear Energy Materials , 2012 , mrss12-1444-s08-04
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- Copyright © Materials Research Society 2012. This is a work of the U.S. Government and is not subject to copyright protection in the United States.
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